ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C20H31BN2O3 — CID 163256208

IUPACethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC.CC1(C)OB(c2cnn(CCOCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H25BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)16-12-20-21(13-16)10-11-22-14-15-8-6-5-7-9-15;1-2/h5-9,12-13H,10-11,14H2,1-4H3;1-2H3
InChIKeyAKNZGAJKRVJSHU-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.43
Rot. Bonds6

About ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 163256208) has the molecular formula C20H31BN2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Nameethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID163256208
Molecular FormulaC20H31BN2O3
Molecular Weight358.29 g/mol
Exact Mass358.24
IUPAC Nameethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC.CC1(C)OB(c2cnn(CCOCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H25BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)16-12-20-21(13-16)10-11-22-14-15-8-6-5-7-9-15;1-2/h5-9,12-13H,10-11,14H2,1-4H3;1-2H3
InChIKeyAKNZGAJKRVJSHU-UHFFFAOYSA-N
XLogP3.43
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 163256208) is ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC.CC1(C)OB(c2cnn(CCOCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is AKNZGAJKRVJSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)16-12-20-21(13-16)10-11-22-14-15-8-6-5-7-9-15;1-2/h5-9,12-13H,10-11,14H2,1-4H3;1-2H3.
What are the key properties of ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 358.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 163256208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).